N-[4-[[[amino(butylamino)methylidene]amino]methyl]phenyl]-2-methylpropanamide

C16H26N4O — CID 111040426

IUPACN-[4-[[[amino(butylamino)methylidene]amino]methyl]phenyl]-2-methylpropanamide
SMILESCCCCN/C(N)=N/Cc1ccc(NC(=O)C(C)C)cc1
InChIInChI=1S/C16H26N4O/c1-4-5-10-18-16(17)19-11-13-6-8-14(9-7-13)20-15(21)12(2)3/h6-9,12H,4-5,10-11H2,1-3H3,(H,20,21)(H3,17,18,19)
InChIKeyNHRBOTKXLZAUIX-UHFFFAOYSA-N
MW290.41 g/mol
LogP2.49
Rot. Bonds7

About N-[4-[[[amino(butylamino)methylidene]amino]methyl]phenyl]-2-methylpropanamide

N-[4-[[[amino(butylamino)methylidene]amino]methyl]phenyl]-2-methylpropanamide (PubChem CID 111040426) has the molecular formula C16H26N4O and a molecular weight of 290.41 g/mol. Its IUPAC name is N-[4-[[[amino(butylamino)methylidene]amino]methyl]phenyl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[4-[[[amino(butylamino)methylidene]amino]methyl]phenyl]-2-methylpropanamide
PubChem CID111040426
Molecular FormulaC16H26N4O
Molecular Weight290.41 g/mol
Exact Mass290.21
IUPAC NameN-[4-[[[amino(butylamino)methylidene]amino]methyl]phenyl]-2-methylpropanamide
SMILESCCCCN/C(N)=N/Cc1ccc(NC(=O)C(C)C)cc1
InChIInChI=1S/C16H26N4O/c1-4-5-10-18-16(17)19-11-13-6-8-14(9-7-13)20-15(21)12(2)3/h6-9,12H,4-5,10-11H2,1-3H3,(H,20,21)(H3,17,18,19)
InChIKeyNHRBOTKXLZAUIX-UHFFFAOYSA-N
XLogP2.49
TPSA79.51 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.41
LogP ≤ 52.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-[4-[[[amino-(2-methylpropylamino)methylidene]amino]methyl]phenyl]-2-methylpropanamide;hydroiodide
CID 111040435
N-[4-[(diaminomethylideneamino)methyl]phenyl]-2-methylpropanamide
CID 110914570
N-[4-[[[amino-(2-methylprop-2-enylamino)methylidene]amino]methyl]phenyl]-2-methylpropanamide;hydroiodide
CID 111040496
4-[[[amino(butylamino)methylidene]amino]methyl]-N-butylbenzamide
CID 111070772
4-[[[amino-(4-ethylanilino)methylidene]amino]methyl]-N-butylbenzamide
CID 111070804
1-[4-[[[amino(propylamino)methylidene]amino]methyl]phenyl]-3-propan-2-ylurea;hydroiodide
CID 111067241
N-[4-[[[(3-butoxypropylamino)-(ethylamino)methylidene]amino]methyl]phenyl]-2-methylpropanamide
CID 111239841
4-[[[amino(butylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide
CID 111040921
4-[[[amino-(4-propan-2-yloxyanilino)methylidene]amino]methyl]-N-butylbenzamide
CID 111070836
4-[[[amino(butylamino)methylidene]amino]methyl]-N-methylbenzamide;hydroiodide
CID 111048357
1-butyl-2-[[4-(methoxymethyl)phenyl]methyl]guanidine
CID 111053813
1-butyl-2-[(4-methylsulfinylphenyl)methyl]guanidine
CID 111859665

Frequently Asked Questions

What is the IUPAC name of N-[4-[[[amino(butylamino)methylidene]amino]methyl]phenyl]-2-methylpropanamide?
The IUPAC name of N-[4-[[[amino(butylamino)methylidene]amino]methyl]phenyl]-2-methylpropanamide (CID 111040426) is N-[4-[[[amino(butylamino)methylidene]amino]methyl]phenyl]-2-methylpropanamide.
What is the SMILES notation for N-[4-[[[amino(butylamino)methylidene]amino]methyl]phenyl]-2-methylpropanamide?
The canonical SMILES for N-[4-[[[amino(butylamino)methylidene]amino]methyl]phenyl]-2-methylpropanamide is CCCCN/C(N)=N/Cc1ccc(NC(=O)C(C)C)cc1.
What is the InChIKey of N-[4-[[[amino(butylamino)methylidene]amino]methyl]phenyl]-2-methylpropanamide?
The InChIKey is NHRBOTKXLZAUIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N4O/c1-4-5-10-18-16(17)19-11-13-6-8-14(9-7-13)20-15(21)12(2)3/h6-9,12H,4-5,10-11H2,1-3H3,(H,20,21)(H3,17,18,19).
What are the key properties of N-[4-[[[amino(butylamino)methylidene]amino]methyl]phenyl]-2-methylpropanamide?
N-[4-[[[amino(butylamino)methylidene]amino]methyl]phenyl]-2-methylpropanamide has a molecular weight of 290.41 g/mol, XLogP of 2.49, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[[amino(butylamino)methylidene]amino]methyl]phenyl]-2-methylpropanamide is sourced from PubChem (CID 111040426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).